Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Mp2 error #29

Closed
marwafar opened this issue Dec 13, 2023 · 0 comments
Closed

Mp2 error #29

marwafar opened this issue Dec 13, 2023 · 0 comments

Comments

@marwafar
Copy link

from mpi4pyscf import scf as mpiscf
from mpi4pyscf import mp as mpimp

myhf=mpiscf.RHF(mol)
myhf.max_cycle=args.cycles
myhf.chkfile = filename+'.chk'
myhf.init_guess = 'chk'
myhf.kernel()

mymp=mpimp.RMP2(myhf)
emp2, t2_mp= mymp.kernel()

scf run with no error. Bur RMP2 give this error:

File "/home/.local/lib/python3.10/site-packages/mpi4pyscf/mp/mp2.py", line 76, in pack
'mo_energy' : self.mo_energy,
AttributeError: 'MP2' object has no attribute 'mo_energy'. Did you mean: 'energy'?
Traceback (most recent call last):
File "/home/.local/lib/python3.10/site-packages/mpi4pyscf/init.py", line 31, in

How to fix this error?

sunqm added a commit to sunqm/mpi4pyscf that referenced this issue Dec 16, 2023
sunqm added a commit that referenced this issue Dec 27, 2023
@sunqm sunqm closed this as completed Jul 8, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants